3-[[4,8-bis(methylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propane-1,2-diol;hydrochloride

C14H25ClN8O2 — CID 134520131

IUPAC3-[[4,8-bis(methylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propane-1,2-diol;hydrochloride
SMILESCCCNc1nc(NC)c2nc(NCC(O)CO)nc(NC)c2n1.Cl
InChIInChI=1S/C14H24N8O2.ClH/c1-4-5-17-13-19-9-10(11(15-2)21-13)20-14(22-12(9)16-3)18-6-8(24)7-23;/h8,23-24H,4-7H2,1-3H3,(H2,15,17,19,21)(H2,16,18,20,22);1H
InChIKeyFWZATDKWYYFWNO-UHFFFAOYSA-N
MW372.86 g/mol
LogP0.51
Rot. Bonds9

About 3-[[4,8-bis(methylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propane-1,2-diol;hydrochloride

3-[[4,8-bis(methylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propane-1,2-diol;hydrochloride (PubChem CID 134520131) has the molecular formula C14H25ClN8O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is 3-[[4,8-bis(methylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propane-1,2-diol;hydrochloride.

Molecular Properties

Compound Name3-[[4,8-bis(methylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propane-1,2-diol;hydrochloride
PubChem CID134520131
Molecular FormulaC14H25ClN8O2
Molecular Weight372.86 g/mol
Exact Mass372.18
IUPAC Name3-[[4,8-bis(methylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propane-1,2-diol;hydrochloride
SMILESCCCNc1nc(NC)c2nc(NCC(O)CO)nc(NC)c2n1.Cl
InChIInChI=1S/C14H24N8O2.ClH/c1-4-5-17-13-19-9-10(11(15-2)21-13)20-14(22-12(9)16-3)18-6-8(24)7-23;/h8,23-24H,4-7H2,1-3H3,(H2,15,17,19,21)(H2,16,18,20,22);1H
InChIKeyFWZATDKWYYFWNO-UHFFFAOYSA-N
XLogP0.51
TPSA140.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.86
LogP ≤ 50.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 3-[[4,8-bis(methylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propane-1,2-diol;hydrochloride with MolForge

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Related Compounds

4-N,8-N-dimethyl-2-N,6-N-dipropylpyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine;hydrochloride
CID 90456592
(2R)-1-[[4,8-bis(ethylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride
CID 134520316
1-[[6-(cyclopropylmethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]butan-2-ol;hydrochloride
CID 134520549
2-[[2,6-bis(methylamino)-8-(propylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]propan-1-ol;hydrochloride
CID 134520124
4-N,8-N-diethyl-2-N,6-N-dipropylpyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine
CID 86295992
1-[[4,8-bis(methylamino)-6-(prop-2-enylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride
CID 134520414
3-[[4-imidazol-1-yl-6-(propylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol
CID 80832648
(1R)-2-[[4,8-bis(methylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 134520466
3-[[4-(diethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol
CID 80851247
3-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol
CID 80850764
2-[[2-(dimethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol;hydrochloride
CID 134520430
(2R)-3-[2,6-bis(methylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylpropan-1-ol
CID 158537234

Frequently Asked Questions

What is the IUPAC name of 3-[[4,8-bis(methylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propane-1,2-diol;hydrochloride?
The IUPAC name of 3-[[4,8-bis(methylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propane-1,2-diol;hydrochloride (CID 134520131) is 3-[[4,8-bis(methylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propane-1,2-diol;hydrochloride.
What is the SMILES notation for 3-[[4,8-bis(methylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propane-1,2-diol;hydrochloride?
The canonical SMILES for 3-[[4,8-bis(methylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propane-1,2-diol;hydrochloride is CCCNc1nc(NC)c2nc(NCC(O)CO)nc(NC)c2n1.Cl.
What is the InChIKey of 3-[[4,8-bis(methylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propane-1,2-diol;hydrochloride?
The InChIKey is FWZATDKWYYFWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N8O2.ClH/c1-4-5-17-13-19-9-10(11(15-2)21-13)20-14(22-12(9)16-3)18-6-8(24)7-23;/h8,23-24H,4-7H2,1-3H3,(H2,15,17,19,21)(H2,16,18,20,22);1H.
What are the key properties of 3-[[4,8-bis(methylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propane-1,2-diol;hydrochloride?
3-[[4,8-bis(methylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propane-1,2-diol;hydrochloride has a molecular weight of 372.86 g/mol, XLogP of 0.51, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,8-bis(methylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propane-1,2-diol;hydrochloride is sourced from PubChem (CID 134520131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).