tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-propan-2-ylcarbamate;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol

C40H47Cl2N7O3 — CID 87247299

IUPACtert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-propan-2-ylcarbamate;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol
SMILESCC(C)N(Cc1cccc(-c2ccnc(Cl)n2)c1)C(=O)OC(C)(C)C.CC(C)NCc1cccc(-c2ccnc(NCc3ccc(O)c(Cl)c3)n2)c1
InChIInChI=1S/C21H23ClN4O.C19H24ClN3O2/c1-14(2)24-12-15-4-3-5-17(10-15)19-8-9-23-21(26-19)25-13-16-6-7-20(27)18(22)11-16;1-13(2)23(18(24)25-19(3,4)5)12-14-7-6-8-15(11-14)16-9-10-21-17(20)22-16/h3-11,14,24,27H,12-13H2,1-2H3,(H,23,25,26);6-11,13H,12H2,1-5H3
InChIKeyDVCQDDCICBCMAM-UHFFFAOYSA-N
MW744.77 g/mol
LogP9.56
Rot. Bonds11

About tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-propan-2-ylcarbamate;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol

tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-propan-2-ylcarbamate;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol (PubChem CID 87247299) has the molecular formula C40H47Cl2N7O3 and a molecular weight of 744.77 g/mol. Its IUPAC name is tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-propan-2-ylcarbamate;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol.

Molecular Properties

Compound Nametert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-propan-2-ylcarbamate;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol
PubChem CID87247299
Molecular FormulaC40H47Cl2N7O3
Molecular Weight744.77 g/mol
Exact Mass743.31
IUPAC Nametert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-propan-2-ylcarbamate;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol
SMILESCC(C)N(Cc1cccc(-c2ccnc(Cl)n2)c1)C(=O)OC(C)(C)C.CC(C)NCc1cccc(-c2ccnc(NCc3ccc(O)c(Cl)c3)n2)c1
InChIInChI=1S/C21H23ClN4O.C19H24ClN3O2/c1-14(2)24-12-15-4-3-5-17(10-15)19-8-9-23-21(26-19)25-13-16-6-7-20(27)18(22)11-16;1-13(2)23(18(24)25-19(3,4)5)12-14-7-6-8-15(11-14)16-9-10-21-17(20)22-16/h3-11,14,24,27H,12-13H2,1-2H3,(H,23,25,26);6-11,13H,12H2,1-5H3
InChIKeyDVCQDDCICBCMAM-UHFFFAOYSA-N
XLogP9.56
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.77
LogP ≤ 59.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-propan-2-ylcarbamate;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol?
The IUPAC name of tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-propan-2-ylcarbamate;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol (CID 87247299) is tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-propan-2-ylcarbamate;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol.
What is the SMILES notation for tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-propan-2-ylcarbamate;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol?
The canonical SMILES for tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-propan-2-ylcarbamate;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol is CC(C)N(Cc1cccc(-c2ccnc(Cl)n2)c1)C(=O)OC(C)(C)C.CC(C)NCc1cccc(-c2ccnc(NCc3ccc(O)c(Cl)c3)n2)c1.
What is the InChIKey of tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-propan-2-ylcarbamate;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol?
The InChIKey is DVCQDDCICBCMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O.C19H24ClN3O2/c1-14(2)24-12-15-4-3-5-17(10-15)19-8-9-23-21(26-19)25-13-16-6-7-20(27)18(22)11-16;1-13(2)23(18(24)25-19(3,4)5)12-14-7-6-8-15(11-14)16-9-10-21-17(20)22-16/h3-11,14,24,27H,12-13H2,1-2H3,(H,23,25,26);6-11,13H,12H2,1-5H3.
What are the key properties of tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-propan-2-ylcarbamate;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol?
tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-propan-2-ylcarbamate;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol has a molecular weight of 744.77 g/mol, XLogP of 9.56, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-propan-2-ylcarbamate;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol is sourced from PubChem (CID 87247299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).