6-cyclopropyl-2-N,4-N-bis[3-(oxolan-3-yloxy)propyl]pyrimidine-2,4-diamine

C21H34N4O4 — CID 86819826

IUPAC6-cyclopropyl-2-N,4-N-bis[3-(oxolan-3-yloxy)propyl]pyrimidine-2,4-diamine
SMILESc1c(NCCCOC2CCOC2)nc(NCCCOC2CCOC2)nc1C1CC1
InChIInChI=1S/C21H34N4O4/c1(9-28-17-5-11-26-14-17)7-22-20-13-19(16-3-4-16)24-21(25-20)23-8-2-10-29-18-6-12-27-15-18/h13,16-18H,1-12,14-15H2,(H2,22,23,24,25)
InChIKeyXMKUAWVQXIKNBN-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.57
Rot. Bonds13

About 6-cyclopropyl-2-N,4-N-bis[3-(oxolan-3-yloxy)propyl]pyrimidine-2,4-diamine

6-cyclopropyl-2-N,4-N-bis[3-(oxolan-3-yloxy)propyl]pyrimidine-2,4-diamine (PubChem CID 86819826) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is 6-cyclopropyl-2-N,4-N-bis[3-(oxolan-3-yloxy)propyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-cyclopropyl-2-N,4-N-bis[3-(oxolan-3-yloxy)propyl]pyrimidine-2,4-diamine
PubChem CID86819826
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Name6-cyclopropyl-2-N,4-N-bis[3-(oxolan-3-yloxy)propyl]pyrimidine-2,4-diamine
SMILESc1c(NCCCOC2CCOC2)nc(NCCCOC2CCOC2)nc1C1CC1
InChIInChI=1S/C21H34N4O4/c1(9-28-17-5-11-26-14-17)7-22-20-13-19(16-3-4-16)24-21(25-20)23-8-2-10-29-18-6-12-27-15-18/h13,16-18H,1-12,14-15H2,(H2,22,23,24,25)
InChIKeyXMKUAWVQXIKNBN-UHFFFAOYSA-N
XLogP2.57
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-N,4-N-bis[3-(oxolan-3-yloxy)propyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-cyclopropyl-2-N,4-N-bis[3-(oxolan-3-yloxy)propyl]pyrimidine-2,4-diamine (CID 86819826) is 6-cyclopropyl-2-N,4-N-bis[3-(oxolan-3-yloxy)propyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-cyclopropyl-2-N,4-N-bis[3-(oxolan-3-yloxy)propyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-cyclopropyl-2-N,4-N-bis[3-(oxolan-3-yloxy)propyl]pyrimidine-2,4-diamine is c1c(NCCCOC2CCOC2)nc(NCCCOC2CCOC2)nc1C1CC1.
What is the InChIKey of 6-cyclopropyl-2-N,4-N-bis[3-(oxolan-3-yloxy)propyl]pyrimidine-2,4-diamine?
The InChIKey is XMKUAWVQXIKNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4/c1(9-28-17-5-11-26-14-17)7-22-20-13-19(16-3-4-16)24-21(25-20)23-8-2-10-29-18-6-12-27-15-18/h13,16-18H,1-12,14-15H2,(H2,22,23,24,25).
What are the key properties of 6-cyclopropyl-2-N,4-N-bis[3-(oxolan-3-yloxy)propyl]pyrimidine-2,4-diamine?
6-cyclopropyl-2-N,4-N-bis[3-(oxolan-3-yloxy)propyl]pyrimidine-2,4-diamine has a molecular weight of 406.53 g/mol, XLogP of 2.57, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-N,4-N-bis[3-(oxolan-3-yloxy)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 86819826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).