(2S)-1-[[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol

C19H35N5O — CID 97065742

IUPAC(2S)-1-[[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCc1nc(N(C)C[C@@H](O)CN2CCN(C)CC2)nc(C)c1CC(C)C
InChIInChI=1S/C19H35N5O/c1-14(2)11-18-15(3)20-19(21-16(18)4)23(6)12-17(25)13-24-9-7-22(5)8-10-24/h14,17,25H,7-13H2,1-6H3/t17-/m1/s1
InChIKeyGGPIELLBYUSSMP-QGZVFWFLSA-N
MW349.52 g/mol
LogP1.34
Rot. Bonds7

About (2S)-1-[[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol

(2S)-1-[[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 97065742) has the molecular formula C19H35N5O and a molecular weight of 349.52 g/mol. Its IUPAC name is (2S)-1-[[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID97065742
Molecular FormulaC19H35N5O
Molecular Weight349.52 g/mol
Exact Mass349.28
IUPAC Name(2S)-1-[[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCc1nc(N(C)C[C@@H](O)CN2CCN(C)CC2)nc(C)c1CC(C)C
InChIInChI=1S/C19H35N5O/c1-14(2)11-18-15(3)20-19(21-16(18)4)23(6)12-17(25)13-24-9-7-22(5)8-10-24/h14,17,25H,7-13H2,1-6H3/t17-/m1/s1
InChIKeyGGPIELLBYUSSMP-QGZVFWFLSA-N
XLogP1.34
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylpiperazin-1-yl)-3-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propan-2-ol
CID 133372632
1-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 111106075
N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 111695291
(2S)-1-[methyl-(2-phenylpyrimidin-4-yl)amino]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 95620513
5-[[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]pyridine-2-carbonitrile
CID 99857839
1-(4-methylpiperazin-1-yl)-3-[methyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]propan-2-ol
CID 133322102
(2R)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 100658986
(2S)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 100658997
1-[1-(2,6-difluorophenyl)ethyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 111106058
1-methyl-4-(2-methylpropyl)piperazine
CID 20562082
1-[2-fluoro-6-[[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]phenyl]ethanone
CID 86818346
1-[(3,4-difluorophenyl)methyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 111105875

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 97065742) is (2S)-1-[[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol is Cc1nc(N(C)C[C@@H](O)CN2CCN(C)CC2)nc(C)c1CC(C)C.
What is the InChIKey of (2S)-1-[[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is GGPIELLBYUSSMP-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H35N5O/c1-14(2)11-18-15(3)20-19(21-16(18)4)23(6)12-17(25)13-24-9-7-22(5)8-10-24/h14,17,25H,7-13H2,1-6H3/t17-/m1/s1.
What are the key properties of (2S)-1-[[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
(2S)-1-[[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 349.52 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 97065742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).