1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[4-(3-hydroxypropoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol

C21H31N5O3 — CID 132778278

IUPAC1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[4-(3-hydroxypropoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol
SMILESCN(C)c1cc(N2CCC(O)(CNCc3ccc(OCCCO)cc3)C2)ncn1
InChIInChI=1S/C21H31N5O3/c1-25(2)19-12-20(24-16-23-19)26-9-8-21(28,15-26)14-22-13-17-4-6-18(7-5-17)29-11-3-10-27/h4-7,12,16,22,27-28H,3,8-11,13-15H2,1-2H3
InChIKeyHKCJJFRXCZTMNT-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.03
Rot. Bonds10

About 1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[4-(3-hydroxypropoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol

1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[4-(3-hydroxypropoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol (PubChem CID 132778278) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[4-(3-hydroxypropoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[4-(3-hydroxypropoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol
PubChem CID132778278
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[4-(3-hydroxypropoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol
SMILESCN(C)c1cc(N2CCC(O)(CNCc3ccc(OCCCO)cc3)C2)ncn1
InChIInChI=1S/C21H31N5O3/c1-25(2)19-12-20(24-16-23-19)26-9-8-21(28,15-26)14-22-13-17-4-6-18(7-5-17)29-11-3-10-27/h4-7,12,16,22,27-28H,3,8-11,13-15H2,1-2H3
InChIKeyHKCJJFRXCZTMNT-UHFFFAOYSA-N
XLogP1.03
TPSA93.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 129459701
3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 132779318
2-[4-[[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 129454102
(3R)-3-[[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol
CID 129456919
(3R)-3-[[[4-[2-(dimethylamino)ethoxy]phenyl]methyl-methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 129458535
1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol
CID 132780514
(3R)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-pyrazin-2-ylpyrrolidin-3-ol
CID 129454274
1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[methyl-[[4-(2-pyrazol-1-ylethoxy)phenyl]methyl]amino]methyl]pyrrolidin-3-ol
CID 132779508
3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol;hydrochloride
CID 171687643
N-[[(3R)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide
CID 124943360
(3R)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 129458649
3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 132766431

Frequently Asked Questions

What is the IUPAC name of 1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[4-(3-hydroxypropoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[4-(3-hydroxypropoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol (CID 132778278) is 1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[4-(3-hydroxypropoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[4-(3-hydroxypropoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[4-(3-hydroxypropoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol is CN(C)c1cc(N2CCC(O)(CNCc3ccc(OCCCO)cc3)C2)ncn1.
What is the InChIKey of 1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[4-(3-hydroxypropoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol?
The InChIKey is HKCJJFRXCZTMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-25(2)19-12-20(24-16-23-19)26-9-8-21(28,15-26)14-22-13-17-4-6-18(7-5-17)29-11-3-10-27/h4-7,12,16,22,27-28H,3,8-11,13-15H2,1-2H3.
What are the key properties of 1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[4-(3-hydroxypropoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol?
1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[4-(3-hydroxypropoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol has a molecular weight of 401.51 g/mol, XLogP of 1.03, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[4-(3-hydroxypropoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 132778278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).