4-N-cyclopentyl-5-methyl-2-N-(2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-6-yl)pyrimidine-2,4-diamine

C19H23BN4O3 — CID 170626286

IUPAC4-N-cyclopentyl-5-methyl-2-N-(2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-6-yl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2cc3c4c(c2)OCCOB4OC3)nc1NC1CCCC1
InChIInChI=1S/C19H23BN4O3/c1-12-10-21-19(24-18(12)22-14-4-2-3-5-14)23-15-8-13-11-27-20-17(13)16(9-15)25-6-7-26-20/h8-10,14H,2-7,11H2,1H3,(H2,21,22,23,24)
InChIKeyJUEZGNBUKYFKPN-UHFFFAOYSA-N
MW366.23 g/mol
LogP2.52
Rot. Bonds4

About 4-N-cyclopentyl-5-methyl-2-N-(2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-6-yl)pyrimidine-2,4-diamine

4-N-cyclopentyl-5-methyl-2-N-(2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-6-yl)pyrimidine-2,4-diamine (PubChem CID 170626286) has the molecular formula C19H23BN4O3 and a molecular weight of 366.23 g/mol. Its IUPAC name is 4-N-cyclopentyl-5-methyl-2-N-(2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopentyl-5-methyl-2-N-(2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-6-yl)pyrimidine-2,4-diamine
PubChem CID170626286
Molecular FormulaC19H23BN4O3
Molecular Weight366.23 g/mol
Exact Mass366.19
IUPAC Name4-N-cyclopentyl-5-methyl-2-N-(2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-6-yl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2cc3c4c(c2)OCCOB4OC3)nc1NC1CCCC1
InChIInChI=1S/C19H23BN4O3/c1-12-10-21-19(24-18(12)22-14-4-2-3-5-14)23-15-8-13-11-27-20-17(13)16(9-15)25-6-7-26-20/h8-10,14H,2-7,11H2,1H3,(H2,21,22,23,24)
InChIKeyJUEZGNBUKYFKPN-UHFFFAOYSA-N
XLogP2.52
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-N-cyclopentyl-5-methyl-2-N-(2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-6-yl)pyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

2-N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
CID 170626305
4-N-cyclohexyl-5-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 175747416
2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-(3-methylcyclohexyl)pyrimidine-2,4-diamine
CID 155572723
4-N-cyclopropyl-2-N-[3-(dimethylamino)phenyl]-5-methylpyrimidine-2,4-diamine
CID 117091195
(3S,4R)-3-[[2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170626175
(4S)-3-[[2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171902410
(3R)-3-[[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170626232
4-[[4-(cyclohexylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 142188527
N-cyclohexyl-2,5-dimethylpyrimidin-4-amine
CID 155572636
(4R)-3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171902409
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118889554
(3R)-3-[[5-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170626205

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopentyl-5-methyl-2-N-(2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-6-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclopentyl-5-methyl-2-N-(2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-6-yl)pyrimidine-2,4-diamine (CID 170626286) is 4-N-cyclopentyl-5-methyl-2-N-(2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-6-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopentyl-5-methyl-2-N-(2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-6-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclopentyl-5-methyl-2-N-(2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-6-yl)pyrimidine-2,4-diamine is Cc1cnc(Nc2cc3c4c(c2)OCCOB4OC3)nc1NC1CCCC1.
What is the InChIKey of 4-N-cyclopentyl-5-methyl-2-N-(2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-6-yl)pyrimidine-2,4-diamine?
The InChIKey is JUEZGNBUKYFKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BN4O3/c1-12-10-21-19(24-18(12)22-14-4-2-3-5-14)23-15-8-13-11-27-20-17(13)16(9-15)25-6-7-26-20/h8-10,14H,2-7,11H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-N-cyclopentyl-5-methyl-2-N-(2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-6-yl)pyrimidine-2,4-diamine?
4-N-cyclopentyl-5-methyl-2-N-(2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-6-yl)pyrimidine-2,4-diamine has a molecular weight of 366.23 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopentyl-5-methyl-2-N-(2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 170626286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).