3-[2,6-bis(methylamino)-4-(prop-2-ynylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol

C14H19N7O — CID 147359672

IUPAC3-[2,6-bis(methylamino)-4-(prop-2-ynylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol
SMILESC#CCNc1nc(NC)nc2c(CCCO)nc(NC)nc12
InChIInChI=1S/C14H19N7O/c1-4-7-17-12-11-10(19-14(16-3)21-12)9(6-5-8-22)18-13(15-2)20-11/h1,22H,5-8H2,2-3H3,(H,15,18,20)(H2,16,17,19,21)
InChIKeyDGZSWTBDSVJZNF-UHFFFAOYSA-N
MW301.35 g/mol
LogP0.47
Rot. Bonds7

About 3-[2,6-bis(methylamino)-4-(prop-2-ynylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol

3-[2,6-bis(methylamino)-4-(prop-2-ynylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol (PubChem CID 147359672) has the molecular formula C14H19N7O and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-[2,6-bis(methylamino)-4-(prop-2-ynylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2,6-bis(methylamino)-4-(prop-2-ynylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol
PubChem CID147359672
Molecular FormulaC14H19N7O
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name3-[2,6-bis(methylamino)-4-(prop-2-ynylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol
SMILESC#CCNc1nc(NC)nc2c(CCCO)nc(NC)nc12
InChIInChI=1S/C14H19N7O/c1-4-7-17-12-11-10(19-14(16-3)21-12)9(6-5-8-22)18-13(15-2)20-11/h1,22H,5-8H2,2-3H3,(H,15,18,20)(H2,16,17,19,21)
InChIKeyDGZSWTBDSVJZNF-UHFFFAOYSA-N
XLogP0.47
TPSA107.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(methylamino)-4-(prop-2-ynylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol?
The IUPAC name of 3-[2,6-bis(methylamino)-4-(prop-2-ynylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol (CID 147359672) is 3-[2,6-bis(methylamino)-4-(prop-2-ynylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol.
What is the SMILES notation for 3-[2,6-bis(methylamino)-4-(prop-2-ynylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol?
The canonical SMILES for 3-[2,6-bis(methylamino)-4-(prop-2-ynylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol is C#CCNc1nc(NC)nc2c(CCCO)nc(NC)nc12.
What is the InChIKey of 3-[2,6-bis(methylamino)-4-(prop-2-ynylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol?
The InChIKey is DGZSWTBDSVJZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O/c1-4-7-17-12-11-10(19-14(16-3)21-12)9(6-5-8-22)18-13(15-2)20-11/h1,22H,5-8H2,2-3H3,(H,15,18,20)(H2,16,17,19,21).
What are the key properties of 3-[2,6-bis(methylamino)-4-(prop-2-ynylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol?
3-[2,6-bis(methylamino)-4-(prop-2-ynylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol has a molecular weight of 301.35 g/mol, XLogP of 0.47, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(methylamino)-4-(prop-2-ynylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol is sourced from PubChem (CID 147359672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).