tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate

C28H39N5O3 — CID 59447060

IUPACtert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIInChI=1S/C28H39N5O3/c1-28(2,3)36-26(34)17-29-16-20-11-13-22(14-12-20)32-27(35)24-15-25(31-19-30-24)33(18-21-9-10-21)23-7-5-4-6-8-23/h11-15,19,21,23,29H,4-10,16-18H2,1-3H3,(H,32,35)
InChIKeyULOMXUXFCVNSDP-UHFFFAOYSA-N
MW493.65 g/mol
LogP4.71
Rot. Bonds10

About tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate

tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate (PubChem CID 59447060) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate
PubChem CID59447060
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Nametert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIInChI=1S/C28H39N5O3/c1-28(2,3)36-26(34)17-29-16-20-11-13-22(14-12-20)32-27(35)24-15-25(31-19-30-24)33(18-21-9-10-21)23-7-5-4-6-8-23/h11-15,19,21,23,29H,4-10,16-18H2,1-3H3,(H,32,35)
InChIKeyULOMXUXFCVNSDP-UHFFFAOYSA-N
XLogP4.71
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate?
The IUPAC name of tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate (CID 59447060) is tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate is CC(C)(C)OC(=O)CNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.
What is the InChIKey of tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate?
The InChIKey is ULOMXUXFCVNSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-28(2,3)36-26(34)17-29-16-20-11-13-22(14-12-20)32-27(35)24-15-25(31-19-30-24)33(18-21-9-10-21)23-7-5-4-6-8-23/h11-15,19,21,23,29H,4-10,16-18H2,1-3H3,(H,32,35).
What are the key properties of tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate?
tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate has a molecular weight of 493.65 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetate is sourced from PubChem (CID 59447060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).