N-[[4-(4-amino-1-cyclopropylbutan-2-yl)-2-methylpyrimidin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-amine

C26H27BrF6N6 — CID 87678545

IUPACN-[[4-(4-amino-1-cyclopropylbutan-2-yl)-2-methylpyrimidin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-amine
SMILESCc1ncc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(Br)cn2)c(C(CCN)CC2CC2)n1
InChIInChI=1S/C26H27BrF6N6/c1-15-35-10-19(23(38-15)18(4-5-34)6-16-2-3-16)14-39(24-36-11-22(27)12-37-24)13-17-7-20(25(28,29)30)9-21(8-17)26(31,32)33/h7-12,16,18H,2-6,13-14,34H2,1H3
InChIKeyBIKOQVQCNTVCOR-UHFFFAOYSA-N
MW617.44 g/mol
LogP6.81
Rot. Bonds10

About N-[[4-(4-amino-1-cyclopropylbutan-2-yl)-2-methylpyrimidin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-amine

N-[[4-(4-amino-1-cyclopropylbutan-2-yl)-2-methylpyrimidin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-amine (PubChem CID 87678545) has the molecular formula C26H27BrF6N6 and a molecular weight of 617.44 g/mol. Its IUPAC name is N-[[4-(4-amino-1-cyclopropylbutan-2-yl)-2-methylpyrimidin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-amine.

Molecular Properties

Compound NameN-[[4-(4-amino-1-cyclopropylbutan-2-yl)-2-methylpyrimidin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-amine
PubChem CID87678545
Molecular FormulaC26H27BrF6N6
Molecular Weight617.44 g/mol
Exact Mass616.14
IUPAC NameN-[[4-(4-amino-1-cyclopropylbutan-2-yl)-2-methylpyrimidin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-amine
SMILESCc1ncc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(Br)cn2)c(C(CCN)CC2CC2)n1
InChIInChI=1S/C26H27BrF6N6/c1-15-35-10-19(23(38-15)18(4-5-34)6-16-2-3-16)14-39(24-36-11-22(27)12-37-24)13-17-7-20(25(28,29)30)9-21(8-17)26(31,32)33/h7-12,16,18H,2-6,13-14,34H2,1H3
InChIKeyBIKOQVQCNTVCOR-UHFFFAOYSA-N
XLogP6.81
TPSA80.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.44
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[4-(4-amino-1-cyclopropylbutan-2-yl)-2-methylpyrimidin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-amino-1-cyclopropylbutan-2-yl)-2-methylpyrimidin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-amine?
The IUPAC name of N-[[4-(4-amino-1-cyclopropylbutan-2-yl)-2-methylpyrimidin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-amine (CID 87678545) is N-[[4-(4-amino-1-cyclopropylbutan-2-yl)-2-methylpyrimidin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-amine.
What is the SMILES notation for N-[[4-(4-amino-1-cyclopropylbutan-2-yl)-2-methylpyrimidin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-amine?
The canonical SMILES for N-[[4-(4-amino-1-cyclopropylbutan-2-yl)-2-methylpyrimidin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-amine is Cc1ncc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(Br)cn2)c(C(CCN)CC2CC2)n1.
What is the InChIKey of N-[[4-(4-amino-1-cyclopropylbutan-2-yl)-2-methylpyrimidin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-amine?
The InChIKey is BIKOQVQCNTVCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrF6N6/c1-15-35-10-19(23(38-15)18(4-5-34)6-16-2-3-16)14-39(24-36-11-22(27)12-37-24)13-17-7-20(25(28,29)30)9-21(8-17)26(31,32)33/h7-12,16,18H,2-6,13-14,34H2,1H3.
What are the key properties of N-[[4-(4-amino-1-cyclopropylbutan-2-yl)-2-methylpyrimidin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-amine?
N-[[4-(4-amino-1-cyclopropylbutan-2-yl)-2-methylpyrimidin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-amine has a molecular weight of 617.44 g/mol, XLogP of 6.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-amino-1-cyclopropylbutan-2-yl)-2-methylpyrimidin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-amine is sourced from PubChem (CID 87678545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).