2-[[2,6-dichloro-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]ethanol

C12H16Cl2N6O — CID 151785816

IUPAC2-[[2,6-dichloro-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]ethanol
SMILESCCCNc1nc(Cl)nc2c(CNCCO)nc(Cl)nc12
InChIInChI=1S/C12H16Cl2N6O/c1-2-3-16-10-9-8(18-12(14)20-10)7(6-15-4-5-21)17-11(13)19-9/h15,21H,2-6H2,1H3,(H,16,18,20)
InChIKeyRVONUHGKMVKWOL-UHFFFAOYSA-N
MW331.21 g/mol
LogP1.63
Rot. Bonds7

About 2-[[2,6-dichloro-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]ethanol

2-[[2,6-dichloro-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]ethanol (PubChem CID 151785816) has the molecular formula C12H16Cl2N6O and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-[[2,6-dichloro-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[2,6-dichloro-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]ethanol
PubChem CID151785816
Molecular FormulaC12H16Cl2N6O
Molecular Weight331.21 g/mol
Exact Mass330.08
IUPAC Name2-[[2,6-dichloro-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]ethanol
SMILESCCCNc1nc(Cl)nc2c(CNCCO)nc(Cl)nc12
InChIInChI=1S/C12H16Cl2N6O/c1-2-3-16-10-9-8(18-12(14)20-10)7(6-15-4-5-21)17-11(13)19-9/h15,21H,2-6H2,1H3,(H,16,18,20)
InChIKeyRVONUHGKMVKWOL-UHFFFAOYSA-N
XLogP1.63
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[[2,6-dichloro-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]ethanol?
The IUPAC name of 2-[[2,6-dichloro-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]ethanol (CID 151785816) is 2-[[2,6-dichloro-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[2,6-dichloro-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]ethanol?
The canonical SMILES for 2-[[2,6-dichloro-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]ethanol is CCCNc1nc(Cl)nc2c(CNCCO)nc(Cl)nc12.
What is the InChIKey of 2-[[2,6-dichloro-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]ethanol?
The InChIKey is RVONUHGKMVKWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N6O/c1-2-3-16-10-9-8(18-12(14)20-10)7(6-15-4-5-21)17-11(13)19-9/h15,21H,2-6H2,1H3,(H,16,18,20).
What are the key properties of 2-[[2,6-dichloro-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]ethanol?
2-[[2,6-dichloro-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]ethanol has a molecular weight of 331.21 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]ethanol is sourced from PubChem (CID 151785816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).