1-[[4,8-bis(methylamino)-6-(prop-2-enylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride

C14H23ClN8O — CID 134520414

IUPAC1-[[4,8-bis(methylamino)-6-(prop-2-enylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride
SMILESC=CCNc1nc(NC)c2nc(NCC(C)O)nc(NC)c2n1.Cl
InChIInChI=1S/C14H22N8O.ClH/c1-5-6-17-13-19-9-10(11(15-3)21-13)20-14(18-7-8(2)23)22-12(9)16-4;/h5,8,23H,1,6-7H2,2-4H3,(H2,15,17,19,21)(H2,16,18,20,22);1H
InChIKeyFBJWRNPJCVWRMI-UHFFFAOYSA-N
MW354.85 g/mol
LogP1.32
Rot. Bonds8

About 1-[[4,8-bis(methylamino)-6-(prop-2-enylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride

1-[[4,8-bis(methylamino)-6-(prop-2-enylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride (PubChem CID 134520414) has the molecular formula C14H23ClN8O and a molecular weight of 354.85 g/mol. Its IUPAC name is 1-[[4,8-bis(methylamino)-6-(prop-2-enylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[[4,8-bis(methylamino)-6-(prop-2-enylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride
PubChem CID134520414
Molecular FormulaC14H23ClN8O
Molecular Weight354.85 g/mol
Exact Mass354.17
IUPAC Name1-[[4,8-bis(methylamino)-6-(prop-2-enylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride
SMILESC=CCNc1nc(NC)c2nc(NCC(C)O)nc(NC)c2n1.Cl
InChIInChI=1S/C14H22N8O.ClH/c1-5-6-17-13-19-9-10(11(15-3)21-13)20-14(18-7-8(2)23)22-12(9)16-4;/h5,8,23H,1,6-7H2,2-4H3,(H2,15,17,19,21)(H2,16,18,20,22);1H
InChIKeyFBJWRNPJCVWRMI-UHFFFAOYSA-N
XLogP1.32
TPSA119.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.85
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-N,8-N-dimethyl-2-N,6-N-bis(prop-2-enyl)pyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine;hydrochloride
CID 118864845
(2S)-1-[[2-(cyclopropylmethylamino)-8-ethyl-4-(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
CID 161444337
(2R)-1-[[4,8-bis(ethylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride
CID 134520316
1-[[6-amino-4,8-bis(ethylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride
CID 134520314
3-[[4,8-bis(methylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propane-1,2-diol;hydrochloride
CID 134520131
1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol;hydrochloride
CID 134520291
(2S)-1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
CID 134520352
1-[[6-(cyclopropylmethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]butan-2-ol;hydrochloride
CID 134520549
4-N,8-N-dimethyl-2-N,6-N-dipropylpyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine;hydrochloride
CID 90456592
1-[(4,6-dimethylpyrimidin-2-yl)amino]propan-2-ol
CID 43395852
1-[[2-(2-hydroxypropylamino)-5,6-dimethylpyrimidin-4-yl]amino]propan-2-ol
CID 154786993
1-[[2-(2-hydroxypropylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
CID 11353339

Frequently Asked Questions

What is the IUPAC name of 1-[[4,8-bis(methylamino)-6-(prop-2-enylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride?
The IUPAC name of 1-[[4,8-bis(methylamino)-6-(prop-2-enylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride (CID 134520414) is 1-[[4,8-bis(methylamino)-6-(prop-2-enylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[[4,8-bis(methylamino)-6-(prop-2-enylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-[[4,8-bis(methylamino)-6-(prop-2-enylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride is C=CCNc1nc(NC)c2nc(NCC(C)O)nc(NC)c2n1.Cl.
What is the InChIKey of 1-[[4,8-bis(methylamino)-6-(prop-2-enylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride?
The InChIKey is FBJWRNPJCVWRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N8O.ClH/c1-5-6-17-13-19-9-10(11(15-3)21-13)20-14(18-7-8(2)23)22-12(9)16-4;/h5,8,23H,1,6-7H2,2-4H3,(H2,15,17,19,21)(H2,16,18,20,22);1H.
What are the key properties of 1-[[4,8-bis(methylamino)-6-(prop-2-enylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride?
1-[[4,8-bis(methylamino)-6-(prop-2-enylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride has a molecular weight of 354.85 g/mol, XLogP of 1.32, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,8-bis(methylamino)-6-(prop-2-enylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride is sourced from PubChem (CID 134520414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).