N-[4-[4-chloro-6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide

C24H22ClN5O3 — CID 155530749

IUPACN-[4-[4-chloro-6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2nc(Cl)cc(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C24H22ClN5O3/c1-2-22(31)27-19-7-3-16(4-8-19)23-28-20(25)15-21(29-23)26-18-9-5-17(6-10-18)24(32)30-11-13-33-14-12-30/h2-10,15H,1,11-14H2,(H,27,31)(H,26,28,29)
InChIKeySOOXQGWAQYLCOV-UHFFFAOYSA-N
MW463.93 g/mol
LogP4.14
Rot. Bonds6

About N-[4-[4-chloro-6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide

N-[4-[4-chloro-6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide (PubChem CID 155530749) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is N-[4-[4-chloro-6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-chloro-6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide
PubChem CID155530749
Molecular FormulaC24H22ClN5O3
Molecular Weight463.93 g/mol
Exact Mass463.14
IUPAC NameN-[4-[4-chloro-6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2nc(Cl)cc(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C24H22ClN5O3/c1-2-22(31)27-19-7-3-16(4-8-19)23-28-20(25)15-21(29-23)26-18-9-5-17(6-10-18)24(32)30-11-13-33-14-12-30/h2-10,15H,1,11-14H2,(H,27,31)(H,26,28,29)
InChIKeySOOXQGWAQYLCOV-UHFFFAOYSA-N
XLogP4.14
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-[4-chloro-6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-chloro-6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide (CID 155530749) is N-[4-[4-chloro-6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-chloro-6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-chloro-6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2nc(Cl)cc(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cc1.
What is the InChIKey of N-[4-[4-chloro-6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide?
The InChIKey is SOOXQGWAQYLCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3/c1-2-22(31)27-19-7-3-16(4-8-19)23-28-20(25)15-21(29-23)26-18-9-5-17(6-10-18)24(32)30-11-13-33-14-12-30/h2-10,15H,1,11-14H2,(H,27,31)(H,26,28,29).
What are the key properties of N-[4-[4-chloro-6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide?
N-[4-[4-chloro-6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide has a molecular weight of 463.93 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155530749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).