6-chloro-2-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(oxiran-2-ylmethyl)pyrimidine-2,4-diamine

C16H20ClN5O2 — CID 87577064

IUPAC6-chloro-2-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(oxiran-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCOc1c(C)cnc(CNc2nc(N)c(CC3CO3)c(Cl)n2)c1C
InChIInChI=1S/C16H20ClN5O2/c1-8-5-19-12(9(2)13(8)23-3)6-20-16-21-14(17)11(15(18)22-16)4-10-7-24-10/h5,10H,4,6-7H2,1-3H3,(H3,18,20,21,22)
InChIKeyGNEPKVAKEDWSQP-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.29
Rot. Bonds6

About 6-chloro-2-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(oxiran-2-ylmethyl)pyrimidine-2,4-diamine

6-chloro-2-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(oxiran-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 87577064) has the molecular formula C16H20ClN5O2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 6-chloro-2-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(oxiran-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(oxiran-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID87577064
Molecular FormulaC16H20ClN5O2
Molecular Weight349.82 g/mol
Exact Mass349.13
IUPAC Name6-chloro-2-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(oxiran-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCOc1c(C)cnc(CNc2nc(N)c(CC3CO3)c(Cl)n2)c1C
InChIInChI=1S/C16H20ClN5O2/c1-8-5-19-12(9(2)13(8)23-3)6-20-16-21-14(17)11(15(18)22-16)4-10-7-24-10/h5,10H,4,6-7H2,1-3H3,(H3,18,20,21,22)
InChIKeyGNEPKVAKEDWSQP-UHFFFAOYSA-N
XLogP2.29
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(oxiran-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(oxiran-2-ylmethyl)pyrimidine-2,4-diamine (CID 87577064) is 6-chloro-2-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(oxiran-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(oxiran-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(oxiran-2-ylmethyl)pyrimidine-2,4-diamine is COc1c(C)cnc(CNc2nc(N)c(CC3CO3)c(Cl)n2)c1C.
What is the InChIKey of 6-chloro-2-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(oxiran-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is GNEPKVAKEDWSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O2/c1-8-5-19-12(9(2)13(8)23-3)6-20-16-21-14(17)11(15(18)22-16)4-10-7-24-10/h5,10H,4,6-7H2,1-3H3,(H3,18,20,21,22).
What are the key properties of 6-chloro-2-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(oxiran-2-ylmethyl)pyrimidine-2,4-diamine?
6-chloro-2-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(oxiran-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 349.82 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(oxiran-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 87577064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).