N-tert-butyl-2-(N-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)anilino)prop-2-enamide

C20H23ClN4O — CID 157030400

IUPACN-tert-butyl-2-(N-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)anilino)prop-2-enamide
SMILESC=C(C(=O)NC(C)(C)C)N(c1ccccc1)c1nc(Cl)nc2c1CCC2
InChIInChI=1S/C20H23ClN4O/c1-13(18(26)24-20(2,3)4)25(14-9-6-5-7-10-14)17-15-11-8-12-16(15)22-19(21)23-17/h5-7,9-10H,1,8,11-12H2,2-4H3,(H,24,26)
InChIKeyHBEXNKNRTNVEMZ-UHFFFAOYSA-N
MW370.88 g/mol
LogP4.19
Rot. Bonds4

About N-tert-butyl-2-(N-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)anilino)prop-2-enamide

N-tert-butyl-2-(N-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)anilino)prop-2-enamide (PubChem CID 157030400) has the molecular formula C20H23ClN4O and a molecular weight of 370.88 g/mol. Its IUPAC name is N-tert-butyl-2-(N-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)anilino)prop-2-enamide.

Molecular Properties

Compound NameN-tert-butyl-2-(N-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)anilino)prop-2-enamide
PubChem CID157030400
Molecular FormulaC20H23ClN4O
Molecular Weight370.88 g/mol
Exact Mass370.16
IUPAC NameN-tert-butyl-2-(N-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)anilino)prop-2-enamide
SMILESC=C(C(=O)NC(C)(C)C)N(c1ccccc1)c1nc(Cl)nc2c1CCC2
InChIInChI=1S/C20H23ClN4O/c1-13(18(26)24-20(2,3)4)25(14-9-6-5-7-10-14)17-15-11-8-12-16(15)22-19(21)23-17/h5-7,9-10H,1,8,11-12H2,2-4H3,(H,24,26)
InChIKeyHBEXNKNRTNVEMZ-UHFFFAOYSA-N
XLogP4.19
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(N-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)anilino)prop-2-enamide?
The IUPAC name of N-tert-butyl-2-(N-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)anilino)prop-2-enamide (CID 157030400) is N-tert-butyl-2-(N-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)anilino)prop-2-enamide.
What is the SMILES notation for N-tert-butyl-2-(N-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)anilino)prop-2-enamide?
The canonical SMILES for N-tert-butyl-2-(N-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)anilino)prop-2-enamide is C=C(C(=O)NC(C)(C)C)N(c1ccccc1)c1nc(Cl)nc2c1CCC2.
What is the InChIKey of N-tert-butyl-2-(N-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)anilino)prop-2-enamide?
The InChIKey is HBEXNKNRTNVEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O/c1-13(18(26)24-20(2,3)4)25(14-9-6-5-7-10-14)17-15-11-8-12-16(15)22-19(21)23-17/h5-7,9-10H,1,8,11-12H2,2-4H3,(H,24,26).
What are the key properties of N-tert-butyl-2-(N-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)anilino)prop-2-enamide?
N-tert-butyl-2-(N-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)anilino)prop-2-enamide has a molecular weight of 370.88 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(N-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)anilino)prop-2-enamide is sourced from PubChem (CID 157030400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).