N-[1-[4-(difluoromethyl)pyrimidin-2-yl]ethyl]-4-(methylamino)quinazoline-7-carboxamide

C17H16F2N6O — CID 167818222

IUPACN-[1-[4-(difluoromethyl)pyrimidin-2-yl]ethyl]-4-(methylamino)quinazoline-7-carboxamide
SMILESCNc1ncnc2cc(C(=O)NC(C)c3nccc(C(F)F)n3)ccc12
InChIInChI=1S/C17H16F2N6O/c1-9(15-21-6-5-12(25-15)14(18)19)24-17(26)10-3-4-11-13(7-10)22-8-23-16(11)20-2/h3-9,14H,1-2H3,(H,24,26)(H,20,22,23)
InChIKeyDHLAFHBTVFINGW-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.89
Rot. Bonds5

About N-[1-[4-(difluoromethyl)pyrimidin-2-yl]ethyl]-4-(methylamino)quinazoline-7-carboxamide

N-[1-[4-(difluoromethyl)pyrimidin-2-yl]ethyl]-4-(methylamino)quinazoline-7-carboxamide (PubChem CID 167818222) has the molecular formula C17H16F2N6O and a molecular weight of 358.35 g/mol. Its IUPAC name is N-[1-[4-(difluoromethyl)pyrimidin-2-yl]ethyl]-4-(methylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(difluoromethyl)pyrimidin-2-yl]ethyl]-4-(methylamino)quinazoline-7-carboxamide
PubChem CID167818222
Molecular FormulaC17H16F2N6O
Molecular Weight358.35 g/mol
Exact Mass358.14
IUPAC NameN-[1-[4-(difluoromethyl)pyrimidin-2-yl]ethyl]-4-(methylamino)quinazoline-7-carboxamide
SMILESCNc1ncnc2cc(C(=O)NC(C)c3nccc(C(F)F)n3)ccc12
InChIInChI=1S/C17H16F2N6O/c1-9(15-21-6-5-12(25-15)14(18)19)24-17(26)10-3-4-11-13(7-10)22-8-23-16(11)20-2/h3-9,14H,1-2H3,(H,24,26)(H,20,22,23)
InChIKeyDHLAFHBTVFINGW-UHFFFAOYSA-N
XLogP2.89
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(difluoromethyl)pyrimidin-2-yl]ethyl]-4-(methylamino)quinazoline-7-carboxamide?
The IUPAC name of N-[1-[4-(difluoromethyl)pyrimidin-2-yl]ethyl]-4-(methylamino)quinazoline-7-carboxamide (CID 167818222) is N-[1-[4-(difluoromethyl)pyrimidin-2-yl]ethyl]-4-(methylamino)quinazoline-7-carboxamide.
What is the SMILES notation for N-[1-[4-(difluoromethyl)pyrimidin-2-yl]ethyl]-4-(methylamino)quinazoline-7-carboxamide?
The canonical SMILES for N-[1-[4-(difluoromethyl)pyrimidin-2-yl]ethyl]-4-(methylamino)quinazoline-7-carboxamide is CNc1ncnc2cc(C(=O)NC(C)c3nccc(C(F)F)n3)ccc12.
What is the InChIKey of N-[1-[4-(difluoromethyl)pyrimidin-2-yl]ethyl]-4-(methylamino)quinazoline-7-carboxamide?
The InChIKey is DHLAFHBTVFINGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O/c1-9(15-21-6-5-12(25-15)14(18)19)24-17(26)10-3-4-11-13(7-10)22-8-23-16(11)20-2/h3-9,14H,1-2H3,(H,24,26)(H,20,22,23).
What are the key properties of N-[1-[4-(difluoromethyl)pyrimidin-2-yl]ethyl]-4-(methylamino)quinazoline-7-carboxamide?
N-[1-[4-(difluoromethyl)pyrimidin-2-yl]ethyl]-4-(methylamino)quinazoline-7-carboxamide has a molecular weight of 358.35 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(difluoromethyl)pyrimidin-2-yl]ethyl]-4-(methylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 167818222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).