trans-(1R,2R)-N-(2-phenylpyrimidin-5-yl)-2-(prop-2-enoylamino)cyclopentane-1-carboxamide

C19H20N4O2 — CID 172890065

IUPACtrans-(1R,2R)-N-(2-phenylpyrimidin-5-yl)-2-(prop-2-enoylamino)cyclopentane-1-carboxamide
SMILESC=CC(=O)N[C@@H]1CCC[C@H]1C(=O)Nc1cnc(-c2ccccc2)nc1
InChIInChI=1S/C19H20N4O2/c1-2-17(24)23-16-10-6-9-15(16)19(25)22-14-11-20-18(21-12-14)13-7-4-3-5-8-13/h2-5,7-8,11-12,15-16H,1,6,9-10H2,(H,22,25)(H,23,24)/t15-,16-/m1/s1
InChIKeyQBGFAHDNUVMUTO-HZPDHXFCSA-N
MW336.40 g/mol
LogP2.55
Rot. Bonds5

About trans-(1R,2R)-N-(2-phenylpyrimidin-5-yl)-2-(prop-2-enoylamino)cyclopentane-1-carboxamide

trans-(1R,2R)-N-(2-phenylpyrimidin-5-yl)-2-(prop-2-enoylamino)cyclopentane-1-carboxamide (PubChem CID 172890065) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is trans-(1R,2R)-N-(2-phenylpyrimidin-5-yl)-2-(prop-2-enoylamino)cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(2-phenylpyrimidin-5-yl)-2-(prop-2-enoylamino)cyclopentane-1-carboxamide
PubChem CID172890065
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Nametrans-(1R,2R)-N-(2-phenylpyrimidin-5-yl)-2-(prop-2-enoylamino)cyclopentane-1-carboxamide
SMILESC=CC(=O)N[C@@H]1CCC[C@H]1C(=O)Nc1cnc(-c2ccccc2)nc1
InChIInChI=1S/C19H20N4O2/c1-2-17(24)23-16-10-6-9-15(16)19(25)22-14-11-20-18(21-12-14)13-7-4-3-5-8-13/h2-5,7-8,11-12,15-16H,1,6,9-10H2,(H,22,25)(H,23,24)/t15-,16-/m1/s1
InChIKeyQBGFAHDNUVMUTO-HZPDHXFCSA-N
XLogP2.55
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 74538669
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CID 71741428
CID 71741428
CID 44237041
CID 44237041
CID 9817349
CID 9817349
CID 12017518
CID 12017518
CID 22478664
CID 22478664
CID 44230946
CID 44230946
CID 44589486
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CID 44589523
CID 44589523

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(2-phenylpyrimidin-5-yl)-2-(prop-2-enoylamino)cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(2-phenylpyrimidin-5-yl)-2-(prop-2-enoylamino)cyclopentane-1-carboxamide (CID 172890065) is trans-(1R,2R)-N-(2-phenylpyrimidin-5-yl)-2-(prop-2-enoylamino)cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(2-phenylpyrimidin-5-yl)-2-(prop-2-enoylamino)cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(2-phenylpyrimidin-5-yl)-2-(prop-2-enoylamino)cyclopentane-1-carboxamide is C=CC(=O)N[C@@H]1CCC[C@H]1C(=O)Nc1cnc(-c2ccccc2)nc1.
What is the InChIKey of trans-(1R,2R)-N-(2-phenylpyrimidin-5-yl)-2-(prop-2-enoylamino)cyclopentane-1-carboxamide?
The InChIKey is QBGFAHDNUVMUTO-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-2-17(24)23-16-10-6-9-15(16)19(25)22-14-11-20-18(21-12-14)13-7-4-3-5-8-13/h2-5,7-8,11-12,15-16H,1,6,9-10H2,(H,22,25)(H,23,24)/t15-,16-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(2-phenylpyrimidin-5-yl)-2-(prop-2-enoylamino)cyclopentane-1-carboxamide?
trans-(1R,2R)-N-(2-phenylpyrimidin-5-yl)-2-(prop-2-enoylamino)cyclopentane-1-carboxamide has a molecular weight of 336.40 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(2-phenylpyrimidin-5-yl)-2-(prop-2-enoylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 172890065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).