1-[[2,6-bis(methylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]-2-methylpropan-2-ol;hydrochloride

C16H29ClN8O — CID 134520337

IUPAC1-[[2,6-bis(methylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]-2-methylpropan-2-ol;hydrochloride
SMILESCCCNc1nc(NC)nc2c(CNCC(C)(C)O)nc(NC)nc12.Cl
InChIInChI=1S/C16H28N8O.ClH/c1-6-7-20-13-12-11(22-15(18-5)24-13)10(21-14(17-4)23-12)8-19-9-16(2,3)25;/h19,25H,6-9H2,1-5H3,(H,17,21,23)(H2,18,20,22,24);1H
InChIKeyPMDMMTJULZEOAX-UHFFFAOYSA-N
MW384.92 g/mol
LogP1.61
Rot. Bonds9

About 1-[[2,6-bis(methylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]-2-methylpropan-2-ol;hydrochloride

1-[[2,6-bis(methylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]-2-methylpropan-2-ol;hydrochloride (PubChem CID 134520337) has the molecular formula C16H29ClN8O and a molecular weight of 384.92 g/mol. Its IUPAC name is 1-[[2,6-bis(methylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]-2-methylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[[2,6-bis(methylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]-2-methylpropan-2-ol;hydrochloride
PubChem CID134520337
Molecular FormulaC16H29ClN8O
Molecular Weight384.92 g/mol
Exact Mass384.22
IUPAC Name1-[[2,6-bis(methylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]-2-methylpropan-2-ol;hydrochloride
SMILESCCCNc1nc(NC)nc2c(CNCC(C)(C)O)nc(NC)nc12.Cl
InChIInChI=1S/C16H28N8O.ClH/c1-6-7-20-13-12-11(22-15(18-5)24-13)10(21-14(17-4)23-12)8-19-9-16(2,3)25;/h19,25H,6-9H2,1-5H3,(H,17,21,23)(H2,18,20,22,24);1H
InChIKeyPMDMMTJULZEOAX-UHFFFAOYSA-N
XLogP1.61
TPSA119.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.92
LogP ≤ 51.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,6-bis(methylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]-2-methylpropan-2-ol;hydrochloride?
The IUPAC name of 1-[[2,6-bis(methylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]-2-methylpropan-2-ol;hydrochloride (CID 134520337) is 1-[[2,6-bis(methylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]-2-methylpropan-2-ol;hydrochloride.
What is the SMILES notation for 1-[[2,6-bis(methylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]-2-methylpropan-2-ol;hydrochloride?
The canonical SMILES for 1-[[2,6-bis(methylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]-2-methylpropan-2-ol;hydrochloride is CCCNc1nc(NC)nc2c(CNCC(C)(C)O)nc(NC)nc12.Cl.
What is the InChIKey of 1-[[2,6-bis(methylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]-2-methylpropan-2-ol;hydrochloride?
The InChIKey is PMDMMTJULZEOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N8O.ClH/c1-6-7-20-13-12-11(22-15(18-5)24-13)10(21-14(17-4)23-12)8-19-9-16(2,3)25;/h19,25H,6-9H2,1-5H3,(H,17,21,23)(H2,18,20,22,24);1H.
What are the key properties of 1-[[2,6-bis(methylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]-2-methylpropan-2-ol;hydrochloride?
1-[[2,6-bis(methylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]-2-methylpropan-2-ol;hydrochloride has a molecular weight of 384.92 g/mol, XLogP of 1.61, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,6-bis(methylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]methylamino]-2-methylpropan-2-ol;hydrochloride is sourced from PubChem (CID 134520337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).