4-(benzylamino)-2-[4-(3-hydroxypropyl)anilino]pyrimidine-5-carboxamide

C21H23N5O2 — CID 44561385

IUPAC4-(benzylamino)-2-[4-(3-hydroxypropyl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(CCCO)cc2)nc1NCc1ccccc1
InChIInChI=1S/C21H23N5O2/c22-19(28)18-14-24-21(25-17-10-8-15(9-11-17)7-4-12-27)26-20(18)23-13-16-5-2-1-3-6-16/h1-3,5-6,8-11,14,27H,4,7,12-13H2,(H2,22,28)(H2,23,24,25,26)
InChIKeyJDMXTNNBTFMEAM-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.86
Rot. Bonds9

About 4-(benzylamino)-2-[4-(3-hydroxypropyl)anilino]pyrimidine-5-carboxamide

4-(benzylamino)-2-[4-(3-hydroxypropyl)anilino]pyrimidine-5-carboxamide (PubChem CID 44561385) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-(benzylamino)-2-[4-(3-hydroxypropyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-2-[4-(3-hydroxypropyl)anilino]pyrimidine-5-carboxamide
PubChem CID44561385
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name4-(benzylamino)-2-[4-(3-hydroxypropyl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(CCCO)cc2)nc1NCc1ccccc1
InChIInChI=1S/C21H23N5O2/c22-19(28)18-14-24-21(25-17-10-8-15(9-11-17)7-4-12-27)26-20(18)23-13-16-5-2-1-3-6-16/h1-3,5-6,8-11,14,27H,4,7,12-13H2,(H2,22,28)(H2,23,24,25,26)
InChIKeyJDMXTNNBTFMEAM-UHFFFAOYSA-N
XLogP2.86
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-[4-(3-hydroxypropyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(benzylamino)-2-[4-(3-hydroxypropyl)anilino]pyrimidine-5-carboxamide (CID 44561385) is 4-(benzylamino)-2-[4-(3-hydroxypropyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(benzylamino)-2-[4-(3-hydroxypropyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(benzylamino)-2-[4-(3-hydroxypropyl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc(CCCO)cc2)nc1NCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-2-[4-(3-hydroxypropyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is JDMXTNNBTFMEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c22-19(28)18-14-24-21(25-17-10-8-15(9-11-17)7-4-12-27)26-20(18)23-13-16-5-2-1-3-6-16/h1-3,5-6,8-11,14,27H,4,7,12-13H2,(H2,22,28)(H2,23,24,25,26).
What are the key properties of 4-(benzylamino)-2-[4-(3-hydroxypropyl)anilino]pyrimidine-5-carboxamide?
4-(benzylamino)-2-[4-(3-hydroxypropyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 2.86, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-[4-(3-hydroxypropyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 44561385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).