1-aminopropan-1-ol;4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(3-hydroxypropyl)pyridine-2-carboxamide

C22H27ClN6O3 — CID 19689591

IUPAC1-aminopropan-1-ol;4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(3-hydroxypropyl)pyridine-2-carboxamide
SMILESCCC(N)O.O=C(NCCCO)c1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIInChI=1S/C19H18ClN5O2.C3H9NO/c20-14-3-1-4-15(12-14)24-19-23-9-6-16(25-19)13-5-8-21-17(11-13)18(27)22-7-2-10-26;1-2-3(4)5/h1,3-6,8-9,11-12,26H,2,7,10H2,(H,22,27)(H,23,24,25);3,5H,2,4H2,1H3
InChIKeyQYMMIVLHPDQMBK-UHFFFAOYSA-N
MW458.95 g/mol
LogP2.72
Rot. Bonds8

About 1-aminopropan-1-ol;4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(3-hydroxypropyl)pyridine-2-carboxamide

1-aminopropan-1-ol;4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(3-hydroxypropyl)pyridine-2-carboxamide (PubChem CID 19689591) has the molecular formula C22H27ClN6O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is 1-aminopropan-1-ol;4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(3-hydroxypropyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name1-aminopropan-1-ol;4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(3-hydroxypropyl)pyridine-2-carboxamide
PubChem CID19689591
Molecular FormulaC22H27ClN6O3
Molecular Weight458.95 g/mol
Exact Mass458.18
IUPAC Name1-aminopropan-1-ol;4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(3-hydroxypropyl)pyridine-2-carboxamide
SMILESCCC(N)O.O=C(NCCCO)c1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIInChI=1S/C19H18ClN5O2.C3H9NO/c20-14-3-1-4-15(12-14)24-19-23-9-6-16(25-19)13-5-8-21-17(11-13)18(27)22-7-2-10-26;1-2-3(4)5/h1,3-6,8-9,11-12,26H,2,7,10H2,(H,22,27)(H,23,24,25);3,5H,2,4H2,1H3
InChIKeyQYMMIVLHPDQMBK-UHFFFAOYSA-N
XLogP2.72
TPSA146.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminopropan-1-ol;4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(3-hydroxypropyl)pyridine-2-carboxamide?
The IUPAC name of 1-aminopropan-1-ol;4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(3-hydroxypropyl)pyridine-2-carboxamide (CID 19689591) is 1-aminopropan-1-ol;4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(3-hydroxypropyl)pyridine-2-carboxamide.
What is the SMILES notation for 1-aminopropan-1-ol;4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(3-hydroxypropyl)pyridine-2-carboxamide?
The canonical SMILES for 1-aminopropan-1-ol;4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(3-hydroxypropyl)pyridine-2-carboxamide is CCC(N)O.O=C(NCCCO)c1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1.
What is the InChIKey of 1-aminopropan-1-ol;4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(3-hydroxypropyl)pyridine-2-carboxamide?
The InChIKey is QYMMIVLHPDQMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2.C3H9NO/c20-14-3-1-4-15(12-14)24-19-23-9-6-16(25-19)13-5-8-21-17(11-13)18(27)22-7-2-10-26;1-2-3(4)5/h1,3-6,8-9,11-12,26H,2,7,10H2,(H,22,27)(H,23,24,25);3,5H,2,4H2,1H3.
What are the key properties of 1-aminopropan-1-ol;4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(3-hydroxypropyl)pyridine-2-carboxamide?
1-aminopropan-1-ol;4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(3-hydroxypropyl)pyridine-2-carboxamide has a molecular weight of 458.95 g/mol, XLogP of 2.72, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropan-1-ol;4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(3-hydroxypropyl)pyridine-2-carboxamide is sourced from PubChem (CID 19689591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).