4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide

C23H19Cl2N5O2 — CID 70701610

IUPAC4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
SMILESNc1ncc(-c2cc(Cl)cc(Cl)c2)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1
InChIInChI=1S/C23H19Cl2N5O2/c24-16-6-14(7-17(25)9-16)18-11-28-23(26)30-21(18)15-8-19(27-10-15)22(32)29-20(12-31)13-4-2-1-3-5-13/h1-11,20,27,31H,12H2,(H,29,32)(H2,26,28,30)/t20-/m1/s1
InChIKeyZBKUUOGCBBVYDC-HXUWFJFHSA-N
MW468.34 g/mol
LogP4.49
Rot. Bonds6

About 4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide

4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide (PubChem CID 70701610) has the molecular formula C23H19Cl2N5O2 and a molecular weight of 468.34 g/mol. Its IUPAC name is 4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
PubChem CID70701610
Molecular FormulaC23H19Cl2N5O2
Molecular Weight468.34 g/mol
Exact Mass467.09
IUPAC Name4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
SMILESNc1ncc(-c2cc(Cl)cc(Cl)c2)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1
InChIInChI=1S/C23H19Cl2N5O2/c24-16-6-14(7-17(25)9-16)18-11-28-23(26)30-21(18)15-8-19(27-10-15)22(32)29-20(12-31)13-4-2-1-3-5-13/h1-11,20,27,31H,12H2,(H,29,32)(H2,26,28,30)/t20-/m1/s1
InChIKeyZBKUUOGCBBVYDC-HXUWFJFHSA-N
XLogP4.49
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide (CID 70701610) is 4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide is Nc1ncc(-c2cc(Cl)cc(Cl)c2)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1.
What is the InChIKey of 4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is ZBKUUOGCBBVYDC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H19Cl2N5O2/c24-16-6-14(7-17(25)9-16)18-11-28-23(26)30-21(18)15-8-19(27-10-15)22(32)29-20(12-31)13-4-2-1-3-5-13/h1-11,20,27,31H,12H2,(H,29,32)(H2,26,28,30)/t20-/m1/s1.
What are the key properties of 4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide?
4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 468.34 g/mol, XLogP of 4.49, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 70701610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).