2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylic acid

C20H23N5O4 — CID 59380164

IUPAC2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylic acid
SMILESC[C@H]1COCCN1c1cc(C(=O)O)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
InChIInChI=1S/C20H23N5O4/c1-12-11-29-9-8-25(12)17-10-16(19(26)27)23-18(24-17)13-2-4-14(5-3-13)21-20(28)22-15-6-7-15/h2-5,10,12,15H,6-9,11H2,1H3,(H,26,27)(H2,21,22,28)/t12-/m0/s1
InChIKeyISUYOYZTSILNAE-LBPRGKRZSA-N
MW397.44 g/mol
LogP2.35
Rot. Bonds5

About 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylic acid

2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylic acid (PubChem CID 59380164) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylic acid
PubChem CID59380164
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylic acid
SMILESC[C@H]1COCCN1c1cc(C(=O)O)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
InChIInChI=1S/C20H23N5O4/c1-12-11-29-9-8-25(12)17-10-16(19(26)27)23-18(24-17)13-2-4-14(5-3-13)21-20(28)22-15-6-7-15/h2-5,10,12,15H,6-9,11H2,1H3,(H,26,27)(H2,21,22,28)/t12-/m0/s1
InChIKeyISUYOYZTSILNAE-LBPRGKRZSA-N
XLogP2.35
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylic acid (CID 59380164) is 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylic acid is C[C@H]1COCCN1c1cc(C(=O)O)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1.
What is the InChIKey of 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylic acid?
The InChIKey is ISUYOYZTSILNAE-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-12-11-29-9-8-25(12)17-10-16(19(26)27)23-18(24-17)13-2-4-14(5-3-13)21-20(28)22-15-6-7-15/h2-5,10,12,15H,6-9,11H2,1H3,(H,26,27)(H2,21,22,28)/t12-/m0/s1.
What are the key properties of 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylic acid?
2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylic acid has a molecular weight of 397.44 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 59380164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).