4-chloro-N,6-dimethylpyrimidin-2-amine;5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)pyridin-2-amine;4-N-[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]-2-N,6-dimethylpyrimidine-2,4-diamine

C38H57ClN12O4 — CID 157452520

IUPAC4-chloro-N,6-dimethylpyrimidin-2-amine;5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)pyridin-2-amine;4-N-[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]-2-N,6-dimethylpyrimidine-2,4-diamine
SMILESCNc1nc(C)cc(Cl)n1.CNc1nc(C)cc(Nc2cc(OCCCN3CCCC3)c(OC)cn2)n1.COc1cnc(N)cc1OCCCN1CCCC1
InChIInChI=1S/C19H28N6O2.C13H21N3O2.C6H8ClN3/c1-14-11-18(24-19(20-2)22-14)23-17-12-15(16(26-3)13-21-17)27-10-6-9-25-7-4-5-8-25;1-17-12-10-15-13(14)9-11(12)18-8-4-7-16-5-2-3-6-16;1-4-3-5(7)10-6(8-2)9-4/h11-13H,4-10H2,1-3H3,(H2,20,21,22,23,24);9-10H,2-8H2,1H3,(H2,14,15);3H,1-2H3,(H,8,9,10)
InChIKeyBSYTWHXSPGBVDG-UHFFFAOYSA-N
MW781.41 g/mol
LogP5.86
Rot. Bonds16

About 4-chloro-N,6-dimethylpyrimidin-2-amine;5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)pyridin-2-amine;4-N-[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]-2-N,6-dimethylpyrimidine-2,4-diamine

4-chloro-N,6-dimethylpyrimidin-2-amine;5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)pyridin-2-amine;4-N-[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]-2-N,6-dimethylpyrimidine-2,4-diamine (PubChem CID 157452520) has the molecular formula C38H57ClN12O4 and a molecular weight of 781.41 g/mol. Its IUPAC name is 4-chloro-N,6-dimethylpyrimidin-2-amine;5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)pyridin-2-amine;4-N-[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]-2-N,6-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-chloro-N,6-dimethylpyrimidin-2-amine;5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)pyridin-2-amine;4-N-[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]-2-N,6-dimethylpyrimidine-2,4-diamine
PubChem CID157452520
Molecular FormulaC38H57ClN12O4
Molecular Weight781.41 g/mol
Exact Mass780.43
IUPAC Name4-chloro-N,6-dimethylpyrimidin-2-amine;5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)pyridin-2-amine;4-N-[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]-2-N,6-dimethylpyrimidine-2,4-diamine
SMILESCNc1nc(C)cc(Cl)n1.CNc1nc(C)cc(Nc2cc(OCCCN3CCCC3)c(OC)cn2)n1.COc1cnc(N)cc1OCCCN1CCCC1
InChIInChI=1S/C19H28N6O2.C13H21N3O2.C6H8ClN3/c1-14-11-18(24-19(20-2)22-14)23-17-12-15(16(26-3)13-21-17)27-10-6-9-25-7-4-5-8-25;1-17-12-10-15-13(14)9-11(12)18-8-4-7-16-5-2-3-6-16;1-4-3-5(7)10-6(8-2)9-4/h11-13H,4-10H2,1-3H3,(H2,20,21,22,23,24);9-10H,2-8H2,1H3,(H2,14,15);3H,1-2H3,(H,8,9,10)
InChIKeyBSYTWHXSPGBVDG-UHFFFAOYSA-N
XLogP5.86
TPSA182.85 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.41
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-chloro-N,6-dimethylpyrimidin-2-amine;5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)pyridin-2-amine;4-N-[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]-2-N,6-dimethylpyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,6-dimethylpyrimidin-2-amine;5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)pyridin-2-amine;4-N-[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]-2-N,6-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 4-chloro-N,6-dimethylpyrimidin-2-amine;5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)pyridin-2-amine;4-N-[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]-2-N,6-dimethylpyrimidine-2,4-diamine (CID 157452520) is 4-chloro-N,6-dimethylpyrimidin-2-amine;5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)pyridin-2-amine;4-N-[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]-2-N,6-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-chloro-N,6-dimethylpyrimidin-2-amine;5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)pyridin-2-amine;4-N-[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]-2-N,6-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-chloro-N,6-dimethylpyrimidin-2-amine;5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)pyridin-2-amine;4-N-[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]-2-N,6-dimethylpyrimidine-2,4-diamine is CNc1nc(C)cc(Cl)n1.CNc1nc(C)cc(Nc2cc(OCCCN3CCCC3)c(OC)cn2)n1.COc1cnc(N)cc1OCCCN1CCCC1.
What is the InChIKey of 4-chloro-N,6-dimethylpyrimidin-2-amine;5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)pyridin-2-amine;4-N-[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]-2-N,6-dimethylpyrimidine-2,4-diamine?
The InChIKey is BSYTWHXSPGBVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2.C13H21N3O2.C6H8ClN3/c1-14-11-18(24-19(20-2)22-14)23-17-12-15(16(26-3)13-21-17)27-10-6-9-25-7-4-5-8-25;1-17-12-10-15-13(14)9-11(12)18-8-4-7-16-5-2-3-6-16;1-4-3-5(7)10-6(8-2)9-4/h11-13H,4-10H2,1-3H3,(H2,20,21,22,23,24);9-10H,2-8H2,1H3,(H2,14,15);3H,1-2H3,(H,8,9,10).
What are the key properties of 4-chloro-N,6-dimethylpyrimidin-2-amine;5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)pyridin-2-amine;4-N-[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]-2-N,6-dimethylpyrimidine-2,4-diamine?
4-chloro-N,6-dimethylpyrimidin-2-amine;5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)pyridin-2-amine;4-N-[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]-2-N,6-dimethylpyrimidine-2,4-diamine has a molecular weight of 781.41 g/mol, XLogP of 5.86, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,6-dimethylpyrimidin-2-amine;5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)pyridin-2-amine;4-N-[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]-2-N,6-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 157452520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).