2-anilino-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidine-5-carboxamide

C21H21N5O2 — CID 162626374

IUPAC2-anilino-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidine-5-carboxamide
SMILESO=C(N[C@@H]1COC[C@H]1Cc1ccncc1)c1cnc(Nc2ccccc2)nc1
InChIInChI=1S/C21H21N5O2/c27-20(17-11-23-21(24-12-17)25-18-4-2-1-3-5-18)26-19-14-28-13-16(19)10-15-6-8-22-9-7-15/h1-9,11-12,16,19H,10,13-14H2,(H,26,27)(H,23,24,25)/t16-,19-/m1/s1
InChIKeyDYYPQAASFOHMBS-VQIMIIECSA-N
MW375.43 g/mol
LogP2.60
Rot. Bonds6

About 2-anilino-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidine-5-carboxamide

2-anilino-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidine-5-carboxamide (PubChem CID 162626374) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-anilino-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-anilino-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidine-5-carboxamide
PubChem CID162626374
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name2-anilino-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidine-5-carboxamide
SMILESO=C(N[C@@H]1COC[C@H]1Cc1ccncc1)c1cnc(Nc2ccccc2)nc1
InChIInChI=1S/C21H21N5O2/c27-20(17-11-23-21(24-12-17)25-18-4-2-1-3-5-18)26-19-14-28-13-16(19)10-15-6-8-22-9-7-15/h1-9,11-12,16,19H,10,13-14H2,(H,26,27)(H,23,24,25)/t16-,19-/m1/s1
InChIKeyDYYPQAASFOHMBS-VQIMIIECSA-N
XLogP2.60
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-pyridin-3-yl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidine-5-carboxamide
CID 135116799
6-(dimethylamino)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyridine-3-carboxamide
CID 134695947
4-tert-butyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 135106892
3,5-dimethoxy-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 134695838
3,4-diethoxy-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 134705516
4-piperidin-1-yl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 135096933
3-methylsulfonyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 134708693
4-phenyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]butanamide
CID 134712464
N-ethyl-6-[[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]amino]pyridine-3-carboxamide
CID 135110585
2-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 135105880
2-morpholin-4-yl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 134705560
N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 135100774

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-anilino-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidine-5-carboxamide (CID 162626374) is 2-anilino-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-anilino-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-anilino-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidine-5-carboxamide is O=C(N[C@@H]1COC[C@H]1Cc1ccncc1)c1cnc(Nc2ccccc2)nc1.
What is the InChIKey of 2-anilino-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidine-5-carboxamide?
The InChIKey is DYYPQAASFOHMBS-VQIMIIECSA-N. The full InChI is InChI=1S/C21H21N5O2/c27-20(17-11-23-21(24-12-17)25-18-4-2-1-3-5-18)26-19-14-28-13-16(19)10-15-6-8-22-9-7-15/h1-9,11-12,16,19H,10,13-14H2,(H,26,27)(H,23,24,25)/t16-,19-/m1/s1.
What are the key properties of 2-anilino-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidine-5-carboxamide?
2-anilino-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidine-5-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 162626374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).