(3S,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

C17H30N6O — CID 50961476

IUPAC(3S,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
SMILESCc1nc(N(C)C)nc(N2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)c1C
InChIInChI=1S/C17H30N6O/c1-12-13(2)18-17(20(3)4)19-16(12)23-10-14(15(24)11-23)22-8-6-21(5)7-9-22/h14-15,24H,6-11H2,1-5H3/t14-,15-/m0/s1
InChIKeyROONUWDWBJKECL-GJZGRUSLSA-N
MW334.47 g/mol
LogP-0.04
Rot. Bonds3

About (3S,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

(3S,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol (PubChem CID 50961476) has the molecular formula C17H30N6O and a molecular weight of 334.47 g/mol. Its IUPAC name is (3S,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
PubChem CID50961476
Molecular FormulaC17H30N6O
Molecular Weight334.47 g/mol
Exact Mass334.25
IUPAC Name(3S,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
SMILESCc1nc(N(C)C)nc(N2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)c1C
InChIInChI=1S/C17H30N6O/c1-12-13(2)18-17(20(3)4)19-16(12)23-10-14(15(24)11-23)22-8-6-21(5)7-9-22/h14-15,24H,6-11H2,1-5H3/t14-,15-/m0/s1
InChIKeyROONUWDWBJKECL-GJZGRUSLSA-N
XLogP-0.04
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol (CID 50961476) is (3S,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol is Cc1nc(N(C)C)nc(N2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)c1C.
What is the InChIKey of (3S,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The InChIKey is ROONUWDWBJKECL-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H30N6O/c1-12-13(2)18-17(20(3)4)19-16(12)23-10-14(15(24)11-23)22-8-6-21(5)7-9-22/h14-15,24H,6-11H2,1-5H3/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
(3S,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol has a molecular weight of 334.47 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol is sourced from PubChem (CID 50961476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).